3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidin-3-yl]propan-1-ol

• ChemBase编号: 857451
• 分子式: C21H33N7O
• 平均质量: 399.53302
• 单一同位素质量: 399.27465871
• SMILES: c1(nn[nH]n1)c1ccc(CN2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)cc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C21H33N7O/c1-26-10-12-28(13-11-26)20-8-9-27(16-19(20)3-2-14-29)15-17-4-6-18(7-5-17)21-22-24-25-23-21/h4-7,19-20,29H,2-3,8-16H2,1H3,(H,22,23,24,25)/t19-,20+/m1/s1
• InChIKey: KOGCQQDHEOOLKX-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[4-(2H-tetrazol-5-yl)benzyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 7.681673
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.0323315
• LogD (pH = 7.4): -0.8857824
• Log P: -0.08324777
• 摩尔折射率: 129.0112 cm^3
• 极化性: 45.17944 Å^3
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.45
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 7